{"id":"https://openalex.org/W2150114669","doi":"https://doi.org/10.1186/1758-2946-5-s1-o3","title":"The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment","display_name":"The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment","publication_year":2013,"publication_date":"2013-03-01","ids":{"openalex":"https://openalex.org/W2150114669","doi":"https://doi.org/10.1186/1758-2946-5-s1-o3","mag":"2150114669"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-s1-o3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-s1-o3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-O3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-O3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082568567","display_name":"Lars Packschies","orcid":null},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Lars Packschies","raw_affiliation_strings":["Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021509824","display_name":"Georg Birkenheuer","orcid":null},"institutions":[{"id":"https://openalex.org/I206945453","display_name":"Paderborn University","ror":"https://ror.org/058kzsd48","country_code":"DE","type":"education","lineage":["https://openalex.org/I206945453"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Georg Birkenheuer","raw_affiliation_strings":["Universit\u00e4t Paderborn, 33098, Paderborn, Germany","Universit\u00e4t Paderborn, Paderborn, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Paderborn, 33098, Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]},{"raw_affiliation_string":"Universit\u00e4t Paderborn, Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029861377","display_name":"Dirk Blunk","orcid":"https://orcid.org/0000-0001-6365-0404"},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dirk Blunk","raw_affiliation_strings":["Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037357966","display_name":"Sebastian Breuers","orcid":null},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Sebastian Breuers","raw_affiliation_strings":["Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011466225","display_name":"Andr\u00e9 Brinkmann","orcid":"https://orcid.org/0000-0003-3083-2775"},"institutions":[{"id":"https://openalex.org/I206945453","display_name":"Paderborn University","ror":"https://ror.org/058kzsd48","country_code":"DE","type":"education","lineage":["https://openalex.org/I206945453"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andr\u00e9 Brinkmann","raw_affiliation_strings":["Universit\u00e4t Paderborn, 33098, Paderborn, Germany","Universit\u00e4t Paderborn, Paderborn, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Paderborn, 33098, Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]},{"raw_affiliation_string":"Universit\u00e4t Paderborn, Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109428603","display_name":"Ines dos Santos Vieira","orcid":null},"institutions":[{"id":"https://openalex.org/I200332995","display_name":"TU Dortmund University","ror":"https://ror.org/01k97gp34","country_code":"DE","type":"education","lineage":["https://openalex.org/I200332995"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ines dos Santos Vieira","raw_affiliation_strings":["Technische Universit\u00e4t Dortmund, 44221, Dortmund, Germany","Technische Universit\u00e4t Dortmund, Dortmund, Germany"],"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t Dortmund, 44221, Dortmund, Germany","institution_ids":["https://openalex.org/I200332995"]},{"raw_affiliation_string":"Technische Universit\u00e4t Dortmund, Dortmund, Germany","institution_ids":["https://openalex.org/I200332995"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084863154","display_name":"Gregor Fels","orcid":null},"institutions":[{"id":"https://openalex.org/I206945453","display_name":"Paderborn University","ror":"https://ror.org/058kzsd48","country_code":"DE","type":"education","lineage":["https://openalex.org/I206945453"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gregor Fels","raw_affiliation_strings":["Universit\u00e4t Paderborn, 33098, Paderborn, Germany","Universit\u00e4t Paderborn, Paderborn, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Paderborn, 33098, Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]},{"raw_affiliation_string":"Universit\u00e4t Paderborn, Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091197632","display_name":"Sandra Gesing","orcid":"https://orcid.org/0000-0002-6051-0673"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Sandra Gesing","raw_affiliation_strings":["Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024988998","display_name":"Richard Grunzke","orcid":"https://orcid.org/0000-0002-1255-5498"},"institutions":[{"id":"https://openalex.org/I78650965","display_name":"TU Dresden","ror":"https://ror.org/042aqky30","country_code":"DE","type":"education","lineage":["https://openalex.org/I78650965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Richard Grunzke","raw_affiliation_strings":["Technische Universit\u00e4t Dresden, 01069, Dresden, Germany","Technische Universit\u00e4t Dresden, Dresden, Germany"],"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t Dresden, 01069, Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]},{"raw_affiliation_string":"Technische Universit\u00e4t Dresden, Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009620443","display_name":"Sonja Herres\u2010Pawlis","orcid":"https://orcid.org/0000-0002-4354-4353"},"institutions":[{"id":"https://openalex.org/I8204097","display_name":"Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen","ror":"https://ror.org/05591te55","country_code":"DE","type":"education","lineage":["https://openalex.org/I8204097"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Sonja Herres-Pawlis","raw_affiliation_strings":["Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen, 81377, M\u00fcnchen, Germany","Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen, M\u00fcnchen, Germany"],"affiliations":[{"raw_affiliation_string":"Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen, 81377, M\u00fcnchen, Germany","institution_ids":["https://openalex.org/I8204097"]},{"raw_affiliation_string":"Ludwig-Maximilians-Universit\u00e4t M\u00fcnchen, M\u00fcnchen, Germany","institution_ids":["https://openalex.org/I8204097"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053621010","display_name":"Oliver Kohlbacher","orcid":"https://orcid.org/0000-0003-1739-4598"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Oliver Kohlbacher","raw_affiliation_strings":["Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024793839","display_name":"Jens Kr\u00fcger","orcid":"https://orcid.org/0000-0002-2636-3163"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jens Kr\u00fcger","raw_affiliation_strings":["Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021523134","display_name":"Martin Kruse","orcid":"https://orcid.org/0000-0002-6489-9508"},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martin Kruse","raw_affiliation_strings":["Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040060768","display_name":"Ulrich Lang","orcid":"https://orcid.org/0000-0001-7166-0805"},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ulrich Lang","raw_affiliation_strings":["Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047894471","display_name":"R. M\u00fcller-Pfefferkorn","orcid":"https://orcid.org/0000-0001-8719-5741"},"institutions":[{"id":"https://openalex.org/I78650965","display_name":"TU Dresden","ror":"https://ror.org/042aqky30","country_code":"DE","type":"education","lineage":["https://openalex.org/I78650965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ralph M\u00fcller-Pfefferkorn","raw_affiliation_strings":["Technische Universit\u00e4t Dresden, 01069, Dresden, Germany","Technische Universit\u00e4t Dresden, Dresden, Germany"],"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t Dresden, 01069, Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]},{"raw_affiliation_string":"Technische Universit\u00e4t Dresden, Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103083154","display_name":"Patrick Sch\u00e4fer","orcid":"https://orcid.org/0000-0003-2244-6065"},"institutions":[{"id":"https://openalex.org/I195893171","display_name":"Zuse Institute Berlin","ror":"https://ror.org/02eva5865","country_code":"DE","type":"facility","lineage":["https://openalex.org/I195893171"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Patrick Sch\u00e4fer","raw_affiliation_strings":["Zuse Institut Berlin, 14195, Berlin, Germany","Zuse Institut Berlin, Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Zuse Institut Berlin, 14195, Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]},{"raw_affiliation_string":"Zuse Institut Berlin, Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089487445","display_name":"Tobias Schlemmer","orcid":"https://orcid.org/0000-0003-4350-3110"},"institutions":[{"id":"https://openalex.org/I78650965","display_name":"TU Dresden","ror":"https://ror.org/042aqky30","country_code":"DE","type":"education","lineage":["https://openalex.org/I78650965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tobias Schlemmer","raw_affiliation_strings":["Technische Universit\u00e4t Dresden, 01069, Dresden, Germany","Technische Universit\u00e4t Dresden, Dresden, Germany"],"affiliations":[{"raw_affiliation_string":"Technische Universit\u00e4t Dresden, 01069, Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]},{"raw_affiliation_string":"Technische Universit\u00e4t Dresden, Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090438638","display_name":"Thomas Steinke","orcid":"https://orcid.org/0000-0002-0338-8042"},"institutions":[{"id":"https://openalex.org/I195893171","display_name":"Zuse Institute Berlin","ror":"https://ror.org/02eva5865","country_code":"DE","type":"facility","lineage":["https://openalex.org/I195893171"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas Steinke","raw_affiliation_strings":["Zuse Institut Berlin, 14195, Berlin, Germany","Zuse Institut Berlin, Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Zuse Institut Berlin, 14195, Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]},{"raw_affiliation_string":"Zuse Institut Berlin, Berlin, Germany","institution_ids":["https://openalex.org/I195893171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003605744","display_name":"Klaus Dieter Warzecha","orcid":"https://orcid.org/0000-0001-6912-3234"},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Klaus-Dieter Warzecha","raw_affiliation_strings":["Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany"],"affiliations":[{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, 50923, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Universit\u00e4t zu K\u00f6ln, K\u00f6ln, Germany","institution_ids":["https://openalex.org/I180923762"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002500580","display_name":"Andreas Zink","orcid":null},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Zink","raw_affiliation_strings":["Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, 72074, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Eberhard Karls Universit\u00e4t T\u00fcbingen, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":20,"corresponding_author_ids":["https://openalex.org/A5082568567"],"corresponding_institution_ids":["https://openalex.org/I180923762"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":3.0398,"has_fulltext":true,"cited_by_count":22,"citation_normalized_percentile":{"value":0.92398916,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"5","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9843000173568726,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7839438915252686},{"id":"https://openalex.org/keywords/grid-computing","display_name":"Grid computing","score":0.6789510846138},{"id":"https://openalex.org/keywords/grid","display_name":"Grid","score":0.6554195880889893},{"id":"https://openalex.org/keywords/competence","display_name":"Competence (human resources)","score":0.4924701154232025},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4622694253921509},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4401388168334961},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3720661997795105}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7839438915252686},{"id":"https://openalex.org/C70429105","wikidata":"https://www.wikidata.org/wiki/Q249999","display_name":"Grid computing","level":3,"score":0.6789510846138},{"id":"https://openalex.org/C187691185","wikidata":"https://www.wikidata.org/wiki/Q2020720","display_name":"Grid","level":2,"score":0.6554195880889893},{"id":"https://openalex.org/C100521375","wikidata":"https://www.wikidata.org/wiki/Q2015382","display_name":"Competence (human resources)","level":2,"score":0.4924701154232025},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4622694253921509},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4401388168334961},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3720661997795105},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-5-s1-o3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-s1-o3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-O3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:2605458","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3606174","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-s1-o3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-s1-o3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-5-S1-O3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.5}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2150114669.pdf","grobid_xml":"https://content.openalex.org/works/W2150114669.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W2281828864"],"related_works":["https://openalex.org/W1824707887","https://openalex.org/W2068583628","https://openalex.org/W169905258","https://openalex.org/W1570043218","https://openalex.org/W2162684709","https://openalex.org/W2115770466","https://openalex.org/W2111726532","https://openalex.org/W3146449452","https://openalex.org/W1503969631","https://openalex.org/W2014322002"],"abstract_inverted_index":{"Modern":[0],"tools":[1,33,94,144,166],"for":[2,115],"computational":[3,93,122],"chemistry":[4],"allow":[5],"the":[6,39,52,57,106,128,146,158,172,178],"calculation":[7],"of":[8,12,14,17,22,60,73,103,148,167,174],"a":[9,64,70],"wide":[10],"range":[11],"properties":[13,163],"all":[15],"sorts":[16],"molecules":[18],"applying":[19],"various":[20],"levels":[21],"theory.":[23],"But":[24],"to":[25,50,56,63,78,90,95,121,136,177],"perform":[26],"convincing":[27],"and":[28,46,81,140,153,164],"significant":[29],"calculations":[30,83,142],"with":[31,119],"these":[32,104],"not":[34],"only":[35],"requires":[36],"insight":[37],"into":[38],"scientific":[40],"theory":[41],"itself,":[42],"but":[43],"also":[44],"knowledge":[45],"experience":[47],"on":[48],"how":[49],"operate":[51],"simulation":[53],"tools.\r\n\r\nIn":[54],"addition":[55],"general":[58],"challenge":[59],"gaining":[61,175],"access":[62,176],"powerful":[65],"computing":[66],"environment,":[67],"very":[68],"often":[69,87],"high":[71],"level":[72],"technical":[74],"competence":[75],"is":[76],"necessary":[77],"set":[79,137],"up":[80],"run":[82,139],"efficiently.":[84],"These":[85],"prerequisites":[86],"hamper":[88],"scientists":[89],"routinely":[91],"use":[92],"support":[96],"or":[97],"confirm":[98],"their":[99],"perceptions.\r\n\r\nTo":[100],"overcome":[101],"some":[102],"problems,":[105],"MoSGrid":[107,133,168],"consortium":[108],"develops":[109],"an":[110],"open":[111],"source":[112],"e-science":[113],"portal":[114],"grid":[116,179],"based":[117],"environments":[118],"respect":[120],"chemistry.":[123],"At":[124],"present":[125],"residing":[126],"in":[127],"German":[129],"Grid":[130],"Initiative":[131],"(D-Grid),":[132],"enables":[134],"users":[135],"up,":[138],"evaluate":[141],"using":[143],"from":[145],"domains":[147],"Quantum":[149],"Chemistry,":[150],"Molecular":[151],"Dynamics":[152],"Docking":[154],"[1].\r\n\r\nThis":[155],"talk":[156],"underlines":[157],"basic":[159],"motivation,":[160],"layout,":[161],"development,":[162],"available":[165],"as":[169,171],"well":[170],"procedure":[173],"environment.":[180]},"counts_by_year":[{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}